III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For HCNH+ (N-protonated HCN)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000619 | -0.003349 | -0.003349 | -0.002428 | -0.008323 | -0.008736 | -0.008988 | -0.037172 | -0.037574 | -0.016543 | -0.004743 | -0.029150 | -0.057211 | -0.005545 | -0.034327 | -0.058429 |
Coupled Cluster | CCSD(T)=FULL | 1.284576 | -0.004438 | -0.030068 | -0.005237 | -0.035656 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |